相关论文: Cayley Graphs of Semigroups Applied to Atom Tracki…
We developed an automated approach to construct the complex reaction network and explore the reaction mechanism for several reactant molecules. The nanoreactor type molecular dynamics was employed to generate possible chemical reactions, in…
We associate all small subgraph counting problems with a systematic graph encoding/representation system which makes a coherent use of graphlet structures. The system can serve as a unified foundation for studying and connecting many…
Tightly confined modes of light, as in optical nanofibers or photonic crystal waveguides, can lead to large optical coupling in atomic systems, which mediates long-range interactions between atoms. These one-dimensional systems can…
Radar systems are mainly used for tracking aircraft, missiles, satellites, and watercraft. In many cases, information regarding the objects detected by the radar system is sent to, and used by, a peripheral consuming system, such as a…
Bio-oil molecule assessment is essential for the sustainable development of chemicals and transportation fuels. These oxygenated molecules have adequate carbon, hydrogen, and oxygen atoms that can be used for developing new value-added…
Motivation: A Chemical Reaction Network (CRN) is a set of chemical reactions, which can be very complex and difficult to analyze. Indeed, dynamical properties of CRNs can be described by a set of non-linear differential equations that…
Chemistry is an example of a discipline where the advancements of technology have led to multi-level and often tangled and tricky processes ongoing in the lab. The repeatedly complex workflows are combined with information from chemical…
Rings comprising chemically bonded atoms are essential topological motifs for the structural ordering of network-forming materials. Quantification of such larger motifs beyond short-range pair correlation is essential for understanding the…
Predicting node labels on a given graph is a widely studied problem with many applications, including community detection and molecular graph prediction. This paper considers predicting multiple node labeling functions on graphs…
GraphRT is a graph based deep learning model that predicts the retention time (RT) of peptides in liquid chromatography tandem mass spectrometry (LC MSMS) experiments. Each amino acid is represented as a graph, capturing its atomic and…
Experiments with networks of discrete reactive bistable electrochemical elements organized in regular and nonregular tree networks are presented to confirm an alternative to the Turing mechanism for the formation of self-organized…
Graphs are ubiquitous data structures for representing interactions between entities. With an emphasis on the use of graphs to represent chemical molecules, we explore the task of learning to generate graphs that conform to a distribution…
The observation of a stable doublet pattern in the field-emission electron microscopy of a linear atomic chain requires a stable mechanism breaking the axial symmetry, which is not identified correctly by Mikhailovskij et al. [Phys. Rev. B…
The aim of this paper is to investigate the homology groups of mathematical models of concurrency. We study the Baues-Wirsching homology groups of a small category associated with a partial monoid action on a set. We prove that these groups…
Many aquatic organisms exhibit remarkable abilities to detect and track chemical signals when foraging, mating and escaping. For example, the male copepod { \em T. longicornis} identifies the female in the open ocean by following its…
A Cayley graph $\Cay(G,S)$ is said to be inner-automorphic if $S$ is a union of conjugacy classes of a group $G$, and arc-transitive if its full automorphism group acts transitively on the set of arcs. In this paper, we characterize four…
Chiroptical responses in atomic systems are usually weak, as they arise from the interference between electric- and much weaker magnetic-dipole transitions. We show that atoms arranged in chiral geometries can instead exhibit a strong…
Molecular circuits capable of autonomous learning could unlock novel applications in fields such as bioengineering and synthetic biology. To this end, existing chemical implementations of neural computing have mainly relied on emulating…
Chemical reactions typically proceed via stochastic encounters between reactants. Going beyond this paradigm, we combine exactly two atoms into a single, controlled reaction. The experimental apparatus traps two individual laser-cooled…
In recent years, kernel methods are widespread in tasks of similarity measuring. Specifically, graph kernels are widely used in fields of bioinformatics, chemistry and financial data analysis. However, existing methods, especially entropy…